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COMGENEX-ZINC04379261

 MMsINC code: MMs01134953
Type: Neutral
Formula: C24H27FN4O
SMILES:   Fc1ccc(cc1)-c1nn(c(c1)C(=O)NCCN1CCCCC1)-c1cc(ccc1)C
InChI:   InChI=1/C24H27FN4O/c1-18-6-5-7-21(16-18)29-23(17-22(27-29)19-8-10-20(25)11-9-19)24(30)26-12-15-28-13-3-2-4-14-28/h5-11,16-17H,2-4,12-15H2,1H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.505 g/mol  logS: -5.65396  SlogP: 4.20252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390395  Sterimol/B1: 2.4385  Sterimol/B2: 2.49001  Sterimol/B3: 4.78816
  Sterimol/B4: 12.3458  Sterimol/L: 18.6626 
 
 Surface and Volume Properties
  Accessible surface: 728.494  Positive charged surface: 470.792  Negative charged surface: 257.702  Volume: 401.125
  Hydrophobic surface: 678.205  Hydrophilic surface: 50.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01134954
COMGENEX-ZINC04379261